methyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 117916
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1(noc(c1)c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClNO3/c1-15-11(14)9-6-10(16-13-9)7-2-4-8(12)5-3-7/h2-6H,1H3
• InChIKey: QDMSFKKRLBUFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
• Synonyms: methyl 5-(4-chlorophenyl)isoxazole-3-carboxylate

Database IDs

• CAS Number: 176593-36-5
• MDL Number: MFCD02159554
• PubChem SID: 162089653
• PubChem CID: 3154111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6983898
• LogD (pH = 7.4): 2.6983898
• Log P: 2.6983898
• Molar Refractivity: 58.9718 cm^3
• Polarizability: 23.59022 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.868

Product Information

• Purity: 95+%